Releases v2.7.0
Added
Superposition of Atomic Potentials (SAP) initial guess for SCF methods.
Supports pickle serialization for all methods.
ADC 1-particle density matrix and dipole moment.
Spin-separated 3-RDMs.
Traceless quadrupole moment for SCF methods.
Supports for fractional coordinates in Cell.
Population analysis for KSCF.
A, B matrices for k-point TDRKS.
AutoAux scheme for generating auxiliary basis sets.
Improved
Automatic cleanup for HDF5 temporary files.
Saves CI coefficients for SA-CASSCF to chkfile.
UHF/UKS initial guess with better spin-symmetry breaking code.
New attribute .cycles in SCF methods and CC methods to save iteration counts.
FFT performance.
CPHF convergence in nuclear hessian.
Eigenvalue solver for linear response theory.
Enhance TDDFT code with symmetry adaptation in diagonalization.
More efficient PBC-CDERI loading.
Fixes
The missing atomic radius parameters for the Treutler-Ahlrichs scheme in DFT grids
Symmetry adapted GHF with complex orbitals.
Complex-valued FCI matvec operation.
Bug in Smearing-RHF for odd number of electrons and disable Smearing-ROHF.
MP2 FNO bug when pct_occ=1 .
DHF dipole moment.
Bug in PBC ECP integral.
Bug in parser for spin-orbit ECPs.
Wrong transition dipoles of triplet TDDFT states.
GHF-X2C dipole moment.
FCI symmetry validation code for cylindrical symmetry.
Missing complex conjugation for complex orbitals in SymAdaptedGHF.
Custom UHF objects using the Hamiltonian in FCIDUMP.
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